(2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylic acid;methanol;methyl (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylate

C40H44N18O13S6 — CID 160859605

About (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylic acid;methanol;methyl (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylate

(2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylic acid;methanol;methyl (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylate (PubChem CID 160859605) has the molecular formula C40H44N18O13S6 and a molecular weight of 1177.31 g/mol. Its IUPAC name is (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylic acid;methanol;methyl (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylic acid;methanol;methyl (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylate
• PubChem CID: 160859605
• Molecular Formula: C40H44N18O13S6
• Molecular Weight: 1177.31 g/mol
• Exact Mass: 1176.17
• IUPAC Name: (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylic acid;methanol;methyl (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylate
• SMILES: CO.COC(=O)[C@H]1C[C@@H](NS(=O)(=O)c2ccc(-c3cccc4sc(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)CN1.Nc1nc2c(-c3ccc(S(=O)(=O)N[C@H]4CN[C@@H](C(=O)O)C4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
• InChI: InChI=1S/C20H21N9O6S3.C19H19N9O6S3.CH4O/c1-35-19(30)12-7-9(8-23-12)27-38(33,34)14-6-5-10(11-3-2-4-13-16(11)24-20(21)36-13)15(17(14)37(22,31)32)18-25-28-29-26-18;20-19-23-15-10(2-1-3-12(15)35-19)9-4-5-13(16(36(21,31)32)14(9)17-24-27-28-25-17)37(33,34)26-8-6-11(18(29)30)22-7-8;1-2/h2-6,9,12,23,27H,7-8H2,1H3,(H2,21,24)(H2,22,31,32)(H,25,26,28,29);1-5,8,11,22,26H,6-7H2,(H2,20,23)(H,29,30)(H2,21,31,32)(H,24,25,27,28);2H,1H3/t9-,12-;8-,11-;/m11./s1
• InChIKey: SKHPYBIXVUMLKC-HWNOWPETSA-N
• XLogP: -1.37
• TPSA: 507.29 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.31
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylic acid;methanol;methyl (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylate?

The IUPAC name of (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylic acid;methanol;methyl (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylate (CID 160859605) is (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylic acid;methanol;methyl (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylate.

What is the SMILES notation for (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylic acid;methanol;methyl (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylate?

The canonical SMILES for (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylic acid;methanol;methyl (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylate is CO.COC(=O)[C@H]1C[C@@H](NS(=O)(=O)c2ccc(-c3cccc4sc(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)CN1.Nc1nc2c(-c3ccc(S(=O)(=O)N[C@H]4CN[C@@H](C(=O)O)C4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1.

What is the InChIKey of (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylic acid;methanol;methyl (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylate?

The InChIKey is SKHPYBIXVUMLKC-HWNOWPETSA-N. The full InChI is InChI=1S/C20H21N9O6S3.C19H19N9O6S3.CH4O/c1-35-19(30)12-7-9(8-23-12)27-38(33,34)14-6-5-10(11-3-2-4-13-16(11)24-20(21)36-13)15(17(14)37(22,31)32)18-25-28-29-26-18;20-19-23-15-10(2-1-3-12(15)35-19)9-4-5-13(16(36(21,31)32)14(9)17-24-27-28-25-17)37(33,34)26-8-6-11(18(29)30)22-7-8;1-2/h2-6,9,12,23,27H,7-8H2,1H3,(H2,21,24)(H2,22,31,32)(H,25,26,28,29);1-5,8,11,22,26H,6-7H2,(H2,20,23)(H,29,30)(H2,21,31,32)(H,24,25,27,28);2H,1H3/t9-,12-;8-,11-;/m11./s1.

What are the key properties of (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylic acid;methanol;methyl (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylate?

(2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylic acid;methanol;methyl (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylate has a molecular weight of 1177.31 g/mol, XLogP of -1.37, 14 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylic acid;methanol;methyl (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 160859605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).